4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide

C24H28BrClF2N2O2 — CID 22675303

IUPAC4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(CCN2CCC(Cc3cc(OC(F)F)ccc3Br)CC2)cc1Cl
InChIInChI=1S/C24H28BrClF2N2O2/c1-29(2)23(31)20-5-3-16(14-22(20)26)7-10-30-11-8-17(9-12-30)13-18-15-19(32-24(27)28)4-6-21(18)25/h3-6,14-15,17,24H,7-13H2,1-2H3
InChIKeyWLNWYPDTLWGAJZ-UHFFFAOYSA-N
MW529.85 g/mol
LogP5.90
Rot. Bonds8

About 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide

4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide (PubChem CID 22675303) has the molecular formula C24H28BrClF2N2O2 and a molecular weight of 529.85 g/mol. Its IUPAC name is 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide
PubChem CID22675303
Molecular FormulaC24H28BrClF2N2O2
Molecular Weight529.85 g/mol
Exact Mass528.10
IUPAC Name4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(CCN2CCC(Cc3cc(OC(F)F)ccc3Br)CC2)cc1Cl
InChIInChI=1S/C24H28BrClF2N2O2/c1-29(2)23(31)20-5-3-16(14-22(20)26)7-10-30-11-8-17(9-12-30)13-18-15-19(32-24(27)28)4-6-21(18)25/h3-6,14-15,17,24H,7-13H2,1-2H3
InChIKeyWLNWYPDTLWGAJZ-UHFFFAOYSA-N
XLogP5.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.85
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide?
The IUPAC name of 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide (CID 22675303) is 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(CCN2CCC(Cc3cc(OC(F)F)ccc3Br)CC2)cc1Cl.
What is the InChIKey of 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide?
The InChIKey is WLNWYPDTLWGAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClF2N2O2/c1-29(2)23(31)20-5-3-16(14-22(20)26)7-10-30-11-8-17(9-12-30)13-18-15-19(32-24(27)28)4-6-21(18)25/h3-6,14-15,17,24H,7-13H2,1-2H3.
What are the key properties of 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide?
4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide has a molecular weight of 529.85 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 22675303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).